CID 96822

2325-18-0

Structural Information

Molecular Formula

C₈H₁₆N₂O₃

SMILES

CCCC(C(=O)O)NC(=O)C(C)N

InChI

InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

InChIKey

AIPOPRCRQHBMLB-UHFFFAOYSA-N

Compound name

2-(2-aminopropanoylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 6
Patents: 188.11609 Da
Monoisotopic Mass: -3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	189.123366	145.0
[M+Na]+	211.105308	148.8
[M-H]-	187.108814	143.1
[M+NH4]+	206.149913	162.7
[M+K]+	227.079248	149.0
[M+H-H2O]+	171.113350	139.2
[M+HCOO]-	233.114291	165.1
[M+CH3COO]-	247.129941	187.1
[M+Na-2H]-	209.090756	144.6
[M]+	188.11554142	142.5
[M]-	188.11663858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe